[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate

C23H22Cl2N4O6 — CID 158017359

IUPAC[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate
SMILESCOc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c([C@H](C)OC(N)=O)o2)cc1OCC1CC1
InChIInChI=1S/C23H22Cl2N4O6/c1-11(34-23(26)31)20-19(21(30)28-18-14(24)8-27-9-15(18)25)29-22(35-20)13-5-6-16(32-2)17(7-13)33-10-12-3-4-12/h5-9,11-12H,3-4,10H2,1-2H3,(H2,26,31)(H,27,28,30)/t11-/m0/s1
InChIKeyFFQDWWZNESNMQR-NSHDSACASA-N
MW521.36 g/mol
LogP5.25
Rot. Bonds9

About [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate

[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate (PubChem CID 158017359) has the molecular formula C23H22Cl2N4O6 and a molecular weight of 521.36 g/mol. Its IUPAC name is [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate.

Molecular Properties

Compound Name[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate
PubChem CID158017359
Molecular FormulaC23H22Cl2N4O6
Molecular Weight521.36 g/mol
Exact Mass520.09
IUPAC Name[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate
SMILESCOc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c([C@H](C)OC(N)=O)o2)cc1OCC1CC1
InChIInChI=1S/C23H22Cl2N4O6/c1-11(34-23(26)31)20-19(21(30)28-18-14(24)8-27-9-15(18)25)29-22(35-20)13-5-6-16(32-2)17(7-13)33-10-12-3-4-12/h5-9,11-12H,3-4,10H2,1-2H3,(H2,26,31)(H,27,28,30)/t11-/m0/s1
InChIKeyFFQDWWZNESNMQR-NSHDSACASA-N
XLogP5.25
TPSA138.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.36
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 175332398
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118475859
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983120
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118476017
[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate
CID 158911618
1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,6-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 174981442
[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
CID 174981277
[(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate
CID 159542561
1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)carbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 174981701
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174982948
[(1S)-1-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate
CID 175092748
[(1S)-1-[4-[[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate
CID 174981312

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate?
The IUPAC name of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate (CID 158017359) is [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate.
What is the SMILES notation for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate?
The canonical SMILES for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate is COc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c([C@H](C)OC(N)=O)o2)cc1OCC1CC1.
What is the InChIKey of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate?
The InChIKey is FFQDWWZNESNMQR-NSHDSACASA-N. The full InChI is InChI=1S/C23H22Cl2N4O6/c1-11(34-23(26)31)20-19(21(30)28-18-14(24)8-27-9-15(18)25)29-22(35-20)13-5-6-16(32-2)17(7-13)33-10-12-3-4-12/h5-9,11-12H,3-4,10H2,1-2H3,(H2,26,31)(H,27,28,30)/t11-/m0/s1.
What are the key properties of [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate?
[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate has a molecular weight of 521.36 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate is sourced from PubChem (CID 158017359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).